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21.
A new method for constructing nonorthogonal localized molecular orbitals (NOLMOs) is presented. The set of highly localized NOLMOs is obtained by minimization of the spread functional starting from an initial set of canonical orthogonal molecular orbitals. To enhance the stability and efficiency, the centroids of the NOLMOs are constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMOs), which are obtained with the Boys criterion in advance. In particular, these centroid constraints make the optimization for each NOLMO independent of the others, which is an attractive feature for application to large systems. The minimization with the constraints incorporated through the multiplier-penalty function method is stable and efficient in convergence. While exhibiting the classical bonding pattern in chemistry and sharing a spatial distribution similar to that of the corresponding OLMOs, the obtained NOLMOs are more compact than the corresponding OLMOs with about 10%-28% reduction in the value of the spread functional and devoid of the troublesome "orthogonalization tails." 相似文献
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Bian HD Gu W Xu JY Bian F Yan SP Liao DZ Jiang ZH Cheng P 《Inorganic chemistry》2003,42(14):4265-4267
The first mu(3)-oxalato-bridged copper(II) complex, [[Cu(3)(L)(3)(mu(3)-C(2)O(4))][Cu(L)(H(2)O)](ClO(4))(2)] x 0.5(H(2)O) x 0.5(CH(3)OH), where HL = N-ethyl-N'-salicylidene-1,2-diaminoethane, has been synthesized and characterized by variable-temperature magnetic susceptibility measurement. The complex exhibits ferromagnetic coupling between the oxalato-bridged copper atoms and antiferromagnetic coupling between the oxygen-bridged copper atoms. 相似文献
25.
对500℃和800℃焙烧制得的氧化态K-MoO3/γ-AlO3,K-MoO3/SiO2及非负载K-Mo催化剂进行硫化后,测试其合成醇活性.结果表明500℃焙烧制得的负载型催化剂显示较高的合成低碳烃活性和较低的合成低磷醇选择性,经800℃焙烧后,合成低磷醇的选择性大幅度提高.500℃焙烧的非负载K-Mo催化剂显示较高的合成醇选择性,经800℃焙烧后,促碳醇的选择性保持不变.用氨的吸附及TPD方法测定了各样品的酸性,并与催化剂活性对照,发现催化剂酸性越强,酸量越大,则其合成醇选择性越低.催化剂上的乙醇分解实验证实,催化剂的酸量大小与它的醇分解活性成正变关系,这些结果说明催化剂酸性对其合成醇性能有直接的影响. 相似文献
26.
The grain-boundary-related optical and electrical properties in polycrystalline p-type ZnO films 总被引:3,自引:0,他引:3
C.Y. Zhang X.M. Li X.D. Gao J.L. Zhao K.S. Wan J.M. Bian 《Chemical physics letters》2006,420(4-6):448-452
Cathodoluminescence spectra and electrical properties of the N doped and N–Al codoped p-type ZnO films and the dependence of these two properties on the post-annealing were investigated. Spectral analyses show that the intensity of the green emission strongly depends on the annealing ambient and closely relates with the width of the electron depletion region at the particle boundary. The conducting type and electrical properties of N doped and N–Al codoped ZnO films are greatly affected by the annealing process. The grain boundary effect was proposed to explain the green emission behavior and the p-type conduction in polycrystalline ZnO based films. 相似文献
27.
Synthesis, single-crystal structure determination, and magnetic properties are reported for manganese carbodiimide, MnNCN. The presumably unstable but inert phase adopts the trigonal system (R3m) with a = 3.3583(4) A, c = 14.347(2) A, V = 140.13(3) A3, and Z = 3. Divalent manganese is octahedrally coordinated by nitrogen atoms at 2.26 A, and the NCN(2-) unit adopts the linear [N=C=N](2-) carbodiimide shape with two C=N double bonds of 1.23 A. MnNCN contains high-spin Mn(II) with five unpaired electrons and behaves like an antiferromagnet with an ordering temperature below 30 K. 相似文献
28.
[Eu(ABA)(phen)2(H2O)3](ClO4)3·3phen·4.5H2O (1) and [Eu(Val)(phen)2(H2O)3](ClO4)3·3phen·2H2O (2) are two new europium complexes with amino acids and 1,10-phenanthroline (phen=1,10-phenanthroline, ABA=-amino butyl acid, Val=
-valine). Their crystal structures were measured by X-ray crystallography. Europium atoms in both complexes are nine-coordinated with bidentate 1,10-phenanthroline and carboxylate anion of amino acids, and water molecules. In the solid state, 1 and 2 have a structure involving aromatic stacking of the coordinated and non-coordinated 1,10-phenanthroline and the oxygen atoms of non-coordinated perchlorate anions being H-bond acceptors connect [Eu(ABA)(phen)2(H2O)3]3+·3phen·4.5H2O or [Eu(Val)(phen)2(H2O)3]3+·3phen·2H2O in their structures. In their interactions, several C–HO bonds play an important role. Owing to their different amino acid ligands and the number of lattice water molecules, there is some difference in their hydrogen bond patterns in 1 and 2. The side chain of
-valine is involved in the formation of C–HO bonds. Hydrogen bond and π–π interactions determine the supramolecular formation of three-dimensional net works of both complexes. 相似文献
29.
掺铬铝酸钇红色颜料的合成、结构和性能表征 总被引:6,自引:0,他引:6
研究了高温固相合成制备掺铬铝酸钇红色颜料的方法,着重考察了灼烧温度(1000-1400℃)、灼烧时间(1-2h)、主要原料配比(Al/Y:1:0.5—1:1.5,Cr2O3%:0.3%-5%)等实验条件对产物结构和色泽的影响。XRD等方法对样品进行的相态分析表明,主相为铝酸钇石榴石相;运用反射光谱对红色颜料的色泽进行了反射峰位和相关强度的表征。当Y2O3:Al2O3摩尔比为1:1,掺杂3%的Cr2O3作显色剂,在少量矿化剂存在时,在1300℃下灼烧1 h,得到了色坐标为x=0.577,Y=0.401的红色陶瓷颜料。 相似文献
30.
The enhanced lanthanide white-emission in solid by cucurbituril-based supramolecular assembly may provide a new strategy for smart light-emitting materials. 相似文献